2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid

C27H30N2O3S — CID 21347707

About 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid (PubChem CID 21347707) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid
• PubChem CID: 21347707
• Molecular Formula: C27H30N2O3S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.20
• IUPAC Name: 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(CCC[C@@H]3CCN(CC#Cc4cccs4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C27H30N2O3S/c1-32-23-9-10-26-25(18-23)21(11-13-28-26)6-2-5-20-12-15-29(19-22(20)17-27(30)31)14-3-7-24-8-4-16-33-24/h4,8-11,13,16,18,20,22H,2,5-6,12,14-15,17,19H2,1H3,(H,30,31)/t20-,22+/m1/s1
• InChIKey: DAWVFKBQXDAIPI-IRLDBZIGSA-N
• XLogP: 5.09
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid (CID 21347707) is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CC#Cc4cccs4)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid?

The InChIKey is DAWVFKBQXDAIPI-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-32-23-9-10-26-25(18-23)21(11-13-28-26)6-2-5-20-12-15-29(19-22(20)17-27(30)31)14-3-7-24-8-4-16-33-24/h4,8-11,13,16,18,20,22H,2,5-6,12,14-15,17,19H2,1H3,(H,30,31)/t20-,22+/m1/s1.

What are the key properties of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid?

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid has a molecular weight of 462.62 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 21347707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).